Installation instructions¶
Disclaimer¶
MolMod is developed and tested on modern Linux environments. The installation and usage will therefore be relatively easy on Linux. If you want to use MolMod on other operating systems such as Windows or OSX, you should have a minimal computer geek status to get it working. We are always interested in hearing from your installation adventures.
Dependencies¶
The following software is used by MolMod:
- Python >=2.7 (including the development files): http://www.python.org/doc/
- A C compiler e.g. gcc: http://gcc.gnu.org/
- Numpy >=1.0 or later: http://numpy.scipy.org/
- Cython >=0.24.1: http://cython.org/
- PyTest >=4.0: https://docs.pytest.org/
Installation¶
You can install MolMod with pip, using either of the following two commands:
# system wide (requires root permission) or in virtual env
pip install numpy Cython
pip install molmod
pip install pytest # only needed to run unit tests
# installs in ~/.local
pip install numpy Cython --user
pip install molmod --user
pip install pytest --user # only needed to run unit tests
Alternatively, you can use conda. (See https://www.continuum.io/downloads)
conda install -c molmod molmod pytest
Testing¶
The installation can be tested as follows:
pytest molmod
This will run a series of tests to check the validity of the outcomes generated by MolMod. If some tests fail, post an issue on https://github.com/molmod/molmod/issues